4688 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 2 4 5 3 13 14 6 7 11 15 16 17 18 19 8 20 9 21 10 22 10 23 24 12 25 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 -1.3584 -0.2863 1.0753 -2.6641 -1.2688 1.6947 1.6916 2.9559 2.9528 3.585 -3.7445 -4.6333 -0.3667 -0.3714 -2.7201 -2.8171 -0.3868 -1.264 -2.0948 1.2132 1.2191 3.448 3.4442 4.5673 -5.4211 -0.1102 -0.3383 -0.188 -0.3216 1.2407 -1.2951 1.0556 -1.156 1.1946 0.0888 -0.1534 -0.017 -1.3528 0.3389 -1.341 0.3653 1.3633 2.0126 1.472 -2.2689 1.9234 -2.0169 2.1632 0.197 0.1044 0.1542 1.1224 0.4974 0.7779 -0.3989 -0.0655 0.4925 -0.6446 -0.0869 -0.6554 -0.1987 -0.9945 1.5361 1.9841 1.1797 1.6203 -1.0348 0.38 -1.08 -0.0646 0.9439 -1.0878 -0.0925 -1.1059 -1.7006 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000125000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 32.4597 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 14779264219986297781 11471102 20 18412827997258474148 11543360 7 18272082851129327903 12251169 10 9727628397522784186 12897270 3 18334861618810569226 13581323 91 13039185900875666945 13675066 3 10447932784848413291 14251717 144 18272369771602590358 14993402 34 17846219977030418189 15477762 27 18131072615054952614 177051 138 15123787392588793023 18186145 218 18040438772018114017 18915474 69 17489582402756830575 19026448 5 17418102013700401665 19422 9 17060066929724300115 200 152 18059856151416953787 20201158 50 18408610257579526138 20279233 1 18187085069978327011 20361792 2 16128366060909294153 20606313 2 18335702775539906572 20645477 70 18412263900333013855 20767249 442 16443060599630687007 21119208 17 18342176674086456095 21501502 16 18192715544348822880 22485316 2 16917345931166969543 23402539 116 17822284730086018022 23402655 69 18412545392452267693 3060560 45 18411979169860478030 42 15 10952054467894501293 465052 167 15913042192562241189 522135 26 18202281394653313967 581208 293 18343016718197412224 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 241.97 7.66 1.24 0.99 6.2 0.08 -0.05 -0.23 2.69 -0.89 0.08 0.29 -0.06 0.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 488.978 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 142 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 13 6 14 9 12 15 16 3 5 7 2 11 10 8 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.81 10 -0.15 11 -0.2 12 -0.18 2 0.41 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.18 3 -0.14 4 0.47 5 0.27 6 -0.15 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 cation 1 12 hydrophobe 6 3 6 7 8 9 10 rings 12 0 0 0 0 0 0 0 1 1